benzyl 2,4-dichloro-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxylate

• ChemBase ID: 70187
• Molecular Formular: C15H13Cl2N3O2
• Molecular Mass: 338.18862
• Monoisotopic Mass: 337.03848203
• SMILES: c1(nc2c(c(n1)Cl)CCN(C2)C(=O)OCc1ccccc1)Cl
• Canonical SMILES: Clc1nc2CN(CCc2c(n1)Cl)C(=O)OCc1ccccc1
• InChI: InChI=1S/C15H13Cl2N3O2/c16-13-11-6-7-20(8-12(11)18-14(17)19-13)15(21)22-9-10-4-2-1-3-5-10/h1-5H,6-9H2
• InChIKey: XLMNHZAOTDBGMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2,4-dichloro-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxylate
• IUPAC Traditional name: benzyl 2,4-dichloro-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carboxylate
• Synonyms: Benzyl 2,4-dichloro-5,6-dihydropyrido-[3,4-d]pyrimidine-7(8H)-carboxylate; Benzyl 2,4-dichloro-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate

Database IDs

• CAS Number: 1370411-44-1
• MDL Number: MFCD19707615
• PubChem SID: 162103499
• PubChem CID: 56965748

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4159234
• LogD (pH = 7.4): 3.4159234
• Log P: 3.4159234
• Molar Refractivity: 85.9245 cm^3
• Polarizability: 32.523407 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%